4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile

C13H8F6N2O2 — CID 91143620

IUPAC4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=CC(C(O)(C(F)(F)F)C(F)(F)F)ON2)cc1
InChIInChI=1S/C13H8F6N2O2/c14-12(15,16)11(22,13(17,18)19)10-5-9(21-23-10)8-3-1-7(6-20)2-4-8/h1-5,10,21-22H
InChIKeyRPHBQHYZDFLFIH-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.66
Rot. Bonds2

About 4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile

4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile (PubChem CID 91143620) has the molecular formula C13H8F6N2O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
PubChem CID91143620
Molecular FormulaC13H8F6N2O2
Molecular Weight338.21 g/mol
Exact Mass338.05
IUPAC Name4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=CC(C(O)(C(F)(F)F)C(F)(F)F)ON2)cc1
InChIInChI=1S/C13H8F6N2O2/c14-12(15,16)11(22,13(17,18)19)10-5-9(21-23-10)8-3-1-7(6-20)2-4-8/h1-5,10,21-22H
InChIKeyRPHBQHYZDFLFIH-UHFFFAOYSA-N
XLogP2.66
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile with MolForge

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Related Compounds

3-[4-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56974051
[3-(3,4-Difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91204558
1,1,1,3,3,3-Hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]propan-2-ol
CID 91346383
1,1,1,3,3,3-Hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol
CID 91585031
[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91595047
(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)methanol
CID 54227131
4-[5-(Hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 56984065
3-[5-(Hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 57065536
3-(4-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57143263
4-(2,5-Dihydro-1,2-oxazol-3-yl)benzonitrile
CID 57240771

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile (CID 91143620) is 4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile is N#Cc1ccc(C2=CC(C(O)(C(F)(F)F)C(F)(F)F)ON2)cc1.
What is the InChIKey of 4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is RPHBQHYZDFLFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N2O2/c14-12(15,16)11(22,13(17,18)19)10-5-9(21-23-10)8-3-1-7(6-20)2-4-8/h1-5,10,21-22H.
What are the key properties of 4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile?
4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 338.21 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 91143620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).